(1R,15S,17S)-N-[2-(dimethylamino)ethyl]-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxamide;(1R,15S,17S)-N-[2-(dimethylamino)ethyl]-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxamide;N',N'-dimethylethane-1,2-diamine;(1R,15S,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;(4-nitrophenyl) carbonochloridate

C80H112ClN13O7 — CID 158941350

About (1R,15S,17S)-N-[2-(dimethylamino)ethyl]-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxamide;(1R,15S,17S)-N-[2-(dimethylamino)ethyl]-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxamide;N',N'-dimethylethane-1,2-diamine;(1R,15S,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;(4-nitrophenyl) carbonochloridate

(1R,15S,17S)-N-[2-(dimethylamino)ethyl]-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxamide;(1R,15S,17S)-N-[2-(dimethylamino)ethyl]-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxamide;N',N'-dimethylethane-1,2-diamine;(1R,15S,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;(4-nitrophenyl) carbonochloridate (PubChem CID 158941350) has the molecular formula C80H112ClN13O7 and a molecular weight of 1403.31 g/mol. Its IUPAC name is (1R,15S,17S)-N-[2-(dimethylamino)ethyl]-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxamide;(1R,15S,17S)-N-[2-(dimethylamino)ethyl]-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxamide;N',N'-dimethylethane-1,2-diamine;(1R,15S,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;(4-nitrophenyl) carbonochloridate.

Molecular Properties

• Compound Name: (1R,15S,17S)-N-[2-(dimethylamino)ethyl]-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxamide;(1R,15S,17S)-N-[2-(dimethylamino)ethyl]-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxamide;N',N'-dimethylethane-1,2-diamine;(1R,15S,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;(4-nitrophenyl) carbonochloridate
• PubChem CID: 158941350
• Molecular Formula: C80H112ClN13O7
• Molecular Weight: 1403.31 g/mol
• Exact Mass: 1401.85
• IUPAC Name: (1R,15S,17S)-N-[2-(dimethylamino)ethyl]-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxamide;(1R,15S,17S)-N-[2-(dimethylamino)ethyl]-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxamide;N',N'-dimethylethane-1,2-diamine;(1R,15S,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;(4-nitrophenyl) carbonochloridate
• SMILES: CC[C@H]1C[C@H]2C[C@H]3c4[nH]c5ccc(C)cc5c4CCN(C2)C13.CC[C@H]1C[C@H]2C[C@H]3c4c(c5cc(C)ccc5n4C(=O)NCCN(C)C)CCN(C2)C13.CC[C@H]1C[C@H]2C[C@H]3c4c(c5cc(O)ccc5n4C(=O)NCCN(C)C)CCN(C2)C13.CN(C)CCN.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C25H36N4O.C24H34N4O2.C20H26N2.C7H4ClNO4.C4H12N2/c1-5-18-13-17-14-21-23(18)28(15-17)10-8-19-20-12-16(2)6-7-22(20)29(24(19)21)25(30)26-9-11-27(3)4;1-4-16-11-15-12-20-22(16)27(14-15)9-7-18-19-13-17(29)5-6-21(19)28(23(18)20)24(30)25-8-10-26(2)3;1-3-14-9-13-10-17-19-15(6-7-22(11-13)20(14)17)16-8-12(2)4-5-18(16)21-19;8-7(10)13-6-3-1-5(2-4-6)9(11)12;1-6(2)4-3-5/h6-7,12,17-18,21,23H,5,8-11,13-15H2,1-4H3,(H,26,30);5-6,13,15-16,20,22,29H,4,7-12,14H2,1-3H3,(H,25,30);4-5,8,13-14,17,20-21H,3,6-7,9-11H2,1-2H3;1-4H;3-5H2,1-2H3/t17-,18-,21+,23?;15-,16-,20+,22?;13-,14-,17-,20?;;/m000../s1
• InChIKey: JKHDJUPAGCJEIS-IYLRFHBDSA-N
• XLogP: 13.13
• TPSA: 218.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1403.31
LogP ≤ 5	13.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,15S,17S)-N-[2-(dimethylamino)ethyl]-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxamide;(1R,15S,17S)-N-[2-(dimethylamino)ethyl]-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxamide;N',N'-dimethylethane-1,2-diamine;(1R,15S,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;(4-nitrophenyl) carbonochloridate?

The IUPAC name of (1R,15S,17S)-N-[2-(dimethylamino)ethyl]-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxamide;(1R,15S,17S)-N-[2-(dimethylamino)ethyl]-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxamide;N',N'-dimethylethane-1,2-diamine;(1R,15S,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;(4-nitrophenyl) carbonochloridate (CID 158941350) is (1R,15S,17S)-N-[2-(dimethylamino)ethyl]-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxamide;(1R,15S,17S)-N-[2-(dimethylamino)ethyl]-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxamide;N',N'-dimethylethane-1,2-diamine;(1R,15S,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;(4-nitrophenyl) carbonochloridate.

What is the SMILES notation for (1R,15S,17S)-N-[2-(dimethylamino)ethyl]-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxamide;(1R,15S,17S)-N-[2-(dimethylamino)ethyl]-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxamide;N',N'-dimethylethane-1,2-diamine;(1R,15S,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;(4-nitrophenyl) carbonochloridate?

The canonical SMILES for (1R,15S,17S)-N-[2-(dimethylamino)ethyl]-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxamide;(1R,15S,17S)-N-[2-(dimethylamino)ethyl]-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxamide;N',N'-dimethylethane-1,2-diamine;(1R,15S,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;(4-nitrophenyl) carbonochloridate is CC[C@H]1C[C@H]2C[C@H]3c4[nH]c5ccc(C)cc5c4CCN(C2)C13.CC[C@H]1C[C@H]2C[C@H]3c4c(c5cc(C)ccc5n4C(=O)NCCN(C)C)CCN(C2)C13.CC[C@H]1C[C@H]2C[C@H]3c4c(c5cc(O)ccc5n4C(=O)NCCN(C)C)CCN(C2)C13.CN(C)CCN.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (1R,15S,17S)-N-[2-(dimethylamino)ethyl]-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxamide;(1R,15S,17S)-N-[2-(dimethylamino)ethyl]-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxamide;N',N'-dimethylethane-1,2-diamine;(1R,15S,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;(4-nitrophenyl) carbonochloridate?

The InChIKey is JKHDJUPAGCJEIS-IYLRFHBDSA-N. The full InChI is InChI=1S/C25H36N4O.C24H34N4O2.C20H26N2.C7H4ClNO4.C4H12N2/c1-5-18-13-17-14-21-23(18)28(15-17)10-8-19-20-12-16(2)6-7-22(20)29(24(19)21)25(30)26-9-11-27(3)4;1-4-16-11-15-12-20-22(16)27(14-15)9-7-18-19-13-17(29)5-6-21(19)28(23(18)20)24(30)25-8-10-26(2)3;1-3-14-9-13-10-17-19-15(6-7-22(11-13)20(14)17)16-8-12(2)4-5-18(16)21-19;8-7(10)13-6-3-1-5(2-4-6)9(11)12;1-6(2)4-3-5/h6-7,12,17-18,21,23H,5,8-11,13-15H2,1-4H3,(H,26,30);5-6,13,15-16,20,22,29H,4,7-12,14H2,1-3H3,(H,25,30);4-5,8,13-14,17,20-21H,3,6-7,9-11H2,1-2H3;1-4H;3-5H2,1-2H3/t17-,18-,21+,23?;15-,16-,20+,22?;13-,14-,17-,20?;;/m000../s1.

What are the key properties of (1R,15S,17S)-N-[2-(dimethylamino)ethyl]-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxamide;(1R,15S,17S)-N-[2-(dimethylamino)ethyl]-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxamide;N',N'-dimethylethane-1,2-diamine;(1R,15S,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;(4-nitrophenyl) carbonochloridate?

(1R,15S,17S)-N-[2-(dimethylamino)ethyl]-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxamide;(1R,15S,17S)-N-[2-(dimethylamino)ethyl]-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxamide;N',N'-dimethylethane-1,2-diamine;(1R,15S,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;(4-nitrophenyl) carbonochloridate has a molecular weight of 1403.31 g/mol, XLogP of 13.13, 13 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,15S,17S)-N-[2-(dimethylamino)ethyl]-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxamide;(1R,15S,17S)-N-[2-(dimethylamino)ethyl]-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxamide;N',N'-dimethylethane-1,2-diamine;(1R,15S,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;(4-nitrophenyl) carbonochloridate is sourced from PubChem (CID 158941350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).